3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane

C13H27BrO3 — CID 104568791

IUPAC3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
SMILESCOCCOCCOCCC(C)(CBr)C(C)C
InChIInChI=1S/C13H27BrO3/c1-12(2)13(3,11-14)5-6-16-9-10-17-8-7-15-4/h12H,5-11H2,1-4H3
InChIKeyQLUDBFXVVVKZEJ-UHFFFAOYSA-N
MW311.26 g/mol
LogP3.11
Rot. Bonds11

About 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane

3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane (PubChem CID 104568791) has the molecular formula C13H27BrO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane.

Molecular Properties

Compound Name3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
PubChem CID104568791
Molecular FormulaC13H27BrO3
Molecular Weight311.26 g/mol
Exact Mass310.11
IUPAC Name3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane
SMILESCOCCOCCOCCC(C)(CBr)C(C)C
InChIInChI=1S/C13H27BrO3/c1-12(2)13(3,11-14)5-6-16-9-10-17-8-7-15-4/h12H,5-11H2,1-4H3
InChIKeyQLUDBFXVVVKZEJ-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-1-ethoxy-3,4-dimethylpentane
CID 83153665
1-bromo-2-(bromomethyl)-4-(2-methoxyethoxy)-2-methylbutane
CID 79453199
3,3-bis(bromomethyl)-1-(2-methoxyethoxy)-5-methylhexane
CID 79452780
3-(bromomethyl)-1-(2-methoxyethoxy)-3-methylpentane
CID 66050495
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3-methylhexane
CID 104568722
3-(chloromethyl)-3,4-dimethyl-1-(3-methylbutoxy)pentane
CID 83152572
3-(1-methoxyethoxy)-1-(2-methoxyethoxy)-3-methylbutane
CID 150421823
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
1-[2-(bromomethoxy)ethoxy]-2-methoxyethane
CID 171854698

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane?
The IUPAC name of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane (CID 104568791) is 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane.
What is the SMILES notation for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane?
The canonical SMILES for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane is COCCOCCOCCC(C)(CBr)C(C)C.
What is the InChIKey of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane?
The InChIKey is QLUDBFXVVVKZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrO3/c1-12(2)13(3,11-14)5-6-16-9-10-17-8-7-15-4/h12H,5-11H2,1-4H3.
What are the key properties of 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane?
3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane has a molecular weight of 311.26 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-[2-(2-methoxyethoxy)ethoxy]-3,4-dimethylpentane is sourced from PubChem (CID 104568791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).